N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 787639
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCn1nc(cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1ccc(n1)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C29H35N5O4/c1-20-13-15-34(31-20)16-14-27(35)33(18-21-7-9-23(36-4)10-8-21)19-22-17-24-25(37-5)11-12-26(38-6)28(24)30-29(22)32(2)3/h7-13,15,17H,14,16,18-19H2,1-6H3
• InChIKey: LFBFLIHFQROBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6952026
• LogD (pH = 7.4): 3.7235963
• Log P: 3.7239702
• 摩尔折射率: 159.2307 cm^3
• 极化性: 57.484505 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.5
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7